MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03368184

Type: Neutral
Formula: C₁₁H₁₂N₂O₃

SMILES:

O=C1N(CCCO)C(=O)c2c1cc(N)cc2

InChI:

InChI=1/C11H12N2O3/c12-7-2-3-8-9(6-7)11(16)13(10(8)15)4-1-5-14/h2-3,6,14H,1,4-5,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0379 kcal/mol

Physical Properties
Molecular Weight: 220.228 g/mol	logS: -1.65484	SlogP: 0.2472	Reactive groups: 0

Topological Properties
Globularity: 0.0410906	Sterimol/B1: 2.94453	Sterimol/B2: 3.1925	Sterimol/B3: 3.22456
Sterimol/B4: 4.91142	Sterimol/L: 14.5441

Surface and Volume Properties
Accessible surface: 430.054	Positive charged surface: 284.813	Negative charged surface: 145.241	Volume: 201.625
Hydrophobic surface: 238.313	Hydrophilic surface: 191.741

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.